4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 663042
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: C1(=O)N(CCN(C1C)Cc1nc2c(c(c1)O)cc(cc2)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H22FN3O3/c1-14-22(28)26(17-4-6-18(29-2)7-5-17)10-9-25(14)13-16-12-21(27)19-11-15(23)3-8-20(19)24-16/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: CPWLJGGGIMHGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.940268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9490206
• LogD (pH = 7.4): 3.006742
• Log P: 3.008825
• 摩尔折射率: 106.663 cm^3
• 极化性: 42.34615 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4